Molecule SMILES: CC1(O)CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.00275, 1.37957, 1.23333
Dipole moment mu (Debye): 1.1645
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1106.7248
Zero-point vibrational energy (Hartree): 0.171543
Internal energy at 0 K (Hartree): -403.13309
Internal energy at 298.15 K (Hartree): -403.124593
Enthalpy at 298.15 K (Hartree): -403.123649
Free energy at 298.15 K (Hartree): -403.165704
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -1916.564970687
Atomization energy at 298.15 K (kcal/mol): -1929.008474157
Atomization enthalpy at 298.15 K (kcal/mol): -1940.27037818
Atomization free energy at 298.15 K (kcal/mol): -1780.782063231