Molecule SMILES: N#CCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.64841, 1.14525, 1.03767
Dipole moment mu (Debye): 4.6809
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1167.6131
Zero-point vibrational energy (Hartree): 0.136516
Internal energy at 0 K (Hartree): -380.795337
Internal energy at 298.15 K (Hartree): -380.787665
Enthalpy at 298.15 K (Hartree): -380.786721
Free energy at 298.15 K (Hartree): -380.827996
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1693.0362247431
Atomization energy at 298.15 K (kcal/mol): -1703.3317649061
Atomization enthalpy at 298.15 K (kcal/mol): -1712.814680914
Atomization free energy at 298.15 K (kcal/mol): -1577.285914603