Molecule SMILES: CC1(C)CC2C1N2C=O
Rotational constants A, B, C (GHz): 3.86097, 1.01683, 0.95691
Dipole moment mu (Debye): 3.7137
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1310.8593
Zero-point vibrational energy (Hartree): 0.169182
Internal energy at 0 K (Hartree): -403.131814
Internal energy at 298.15 K (Hartree): -403.122771
Enthalpy at 298.15 K (Hartree): -403.121827
Free energy at 298.15 K (Hartree): -403.165293
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1915.7642692031
Atomization energy at 298.15 K (kcal/mol): -1927.8651527591
Atomization enthalpy at 298.15 K (kcal/mol): -1939.127056782
Atomization free energy at 298.15 K (kcal/mol): -1780.5241570321