Molecule SMILES: N#CC12CC1C1CC1N2
Rotational constants A, B, C (GHz): 4.06128, 1.30333, 1.16634
Dipole moment mu (Debye): 4.946
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1061.6996
Zero-point vibrational energy (Hartree): 0.138298
Internal energy at 0 K (Hartree): -380.849549
Internal energy at 298.15 K (Hartree): -380.842341
Enthalpy at 298.15 K (Hartree): -380.841397
Free energy at 298.15 K (Hartree): -380.880989
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1727.0547426511
Atomization energy at 298.15 K (kcal/mol): -1737.64144699
Atomization enthalpy at 298.15 K (kcal/mol): -1747.124362998
Atomization free energy at 298.15 K (kcal/mol): -1610.53949904