Molecule SMILES: CN1C2C=C(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.56723, 1.53477, 1.30125
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1063.2826
Zero-point vibrational energy (Hartree): 0.147056
Internal energy at 0 K (Hartree): -401.948685
Internal energy at 298.15 K (Hartree): -401.940143
Enthalpy at 298.15 K (Hartree): -401.939199
Free energy at 298.15 K (Hartree): -401.981787
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1801.1917934561
Atomization energy at 298.15 K (kcal/mol): -1811.829953533
Atomization enthalpy at 298.15 K (kcal/mol): -1821.905865546
Atomization free energy at 298.15 K (kcal/mol): -1679.086072164