Molecule SMILES: ON=C1C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.13304, 1.50538, 1.33199
Dipole moment mu (Debye): 0.9883
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 996.8892
Zero-point vibrational energy (Hartree): 0.137413
Internal energy at 0 K (Hartree): -417.89744
Internal energy at 298.15 K (Hartree): -417.890398
Enthalpy at 298.15 K (Hartree): -417.889453
Free energy at 298.15 K (Hartree): -417.928764
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1620.4309234071
Atomization energy at 298.15 K (kcal/mol): -1631.121166731
Atomization enthalpy at 298.15 K (kcal/mol): -1640.60345523
Atomization free energy at 298.15 K (kcal/mol): -1503.5868650801