Molecule SMILES: O=C1NC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.61413, 1.81026, 1.55543
Dipole moment mu (Debye): 3.5151
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 933.9379
Zero-point vibrational energy (Hartree): 0.152049
Internal energy at 0 K (Hartree): -402.00607
Internal energy at 298.15 K (Hartree): -401.999316
Enthalpy at 298.15 K (Hartree): -401.998372
Free energy at 298.15 K (Hartree): -402.036949
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1837.201397421
Atomization energy at 298.15 K (kcal/mol): -1848.96154359
Atomization enthalpy at 298.15 K (kcal/mol): -1859.037455603
Atomization free energy at 298.15 K (kcal/mol): -1713.700723622