Molecule SMILES: CCC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 4.00962, 0.93227, 0.82564
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1433.7878
Zero-point vibrational energy (Hartree): 0.170126
Internal energy at 0 K (Hartree): -403.122571
Internal energy at 298.15 K (Hartree): -403.11356
Enthalpy at 298.15 K (Hartree): -403.112616
Free energy at 298.15 K (Hartree): -403.156554
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1909.964203516
Atomization energy at 298.15 K (kcal/mol): -1922.0851673601
Atomization enthalpy at 298.15 K (kcal/mol): -1933.347071383
Atomization free energy at 298.15 K (kcal/mol): -1775.0403558811