Molecule SMILES: CC1C2N1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.26764, 1.7334, 1.20696
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1060.1781
Zero-point vibrational energy (Hartree): 0.145579
Internal energy at 0 K (Hartree): -439.035205
Internal energy at 298.15 K (Hartree): -439.026415
Enthalpy at 298.15 K (Hartree): -439.025471
Free energy at 298.15 K (Hartree): -439.068396
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1718.8080193731
Atomization energy at 298.15 K (kcal/mol): -1729.289929709
Atomization enthalpy at 298.15 K (kcal/mol): -1739.365841722
Atomization free energy at 298.15 K (kcal/mol): -1596.50212271