Molecule SMILES: O=C1NC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 3.0388, 1.60071, 1.25249
Dipole moment mu (Debye): 4.2959
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1019.225
Zero-point vibrational energy (Hartree): 0.151242
Internal energy at 0 K (Hartree): -401.976721
Internal energy at 298.15 K (Hartree): -401.969592
Enthalpy at 298.15 K (Hartree): -401.968648
Free energy at 298.15 K (Hartree): -402.008195
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1818.78463578
Atomization energy at 298.15 K (kcal/mol): -1830.309466074
Atomization enthalpy at 298.15 K (kcal/mol): -1840.385378087
Atomization free energy at 298.15 K (kcal/mol): -1695.657329836