Molecule SMILES: N#CCC1NC1C1CC1
Rotational constants A, B, C (GHz): 4.71205, 0.75335, 0.69449
Dipole moment mu (Debye): 4.7404
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1613.1282
Zero-point vibrational energy (Hartree): 0.159642
Internal energy at 0 K (Hartree): -382.044558
Internal energy at 298.15 K (Hartree): -382.035554
Enthalpy at 298.15 K (Hartree): -382.03461
Free energy at 298.15 K (Hartree): -382.07966
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1849.082025318
Atomization energy at 298.15 K (kcal/mol): -1860.318828981
Atomization enthalpy at 298.15 K (kcal/mol): -1870.987736999
Atomization free energy at 298.15 K (kcal/mol): -1721.493757893