Molecule SMILES: CN1C2C3CC(=O)C2C13
Rotational constants A, B, C (GHz): 3.98893, 1.33237, 1.13808
Dipole moment mu (Debye): 2.0198
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1088.4879
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -401.900125
Internal energy at 298.15 K (Hartree): -401.892878
Enthalpy at 298.15 K (Hartree): -401.891934
Free energy at 298.15 K (Hartree): -401.931651
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1770.719956416
Atomization energy at 298.15 K (kcal/mol): -1782.1707406481
Atomization enthalpy at 298.15 K (kcal/mol): -1792.246652661
Atomization free energy at 298.15 K (kcal/mol): -1647.62528094