Molecule SMILES: O=C1C=CNC2CC1C2
Rotational constants A, B, C (GHz): 2.66338, 1.79688, 1.28892
Dipole moment mu (Debye): 5.6923
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 994.9716
Zero-point vibrational energy (Hartree): 0.150755
Internal energy at 0 K (Hartree): -401.970648
Internal energy at 298.15 K (Hartree): -401.963128
Enthalpy at 298.15 K (Hartree): -401.962184
Free energy at 298.15 K (Hartree): -402.00258
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1814.973773623
Atomization energy at 298.15 K (kcal/mol): -1826.253247898
Atomization enthalpy at 298.15 K (kcal/mol): -1836.329159911
Atomization free energy at 298.15 K (kcal/mol): -1692.133866801