Molecule SMILES: CC1(C)NC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.63695, 1.13203, 0.95133
Dipole moment mu (Debye): 2.4604
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1294.1914
Zero-point vibrational energy (Hartree): 0.144599
Internal energy at 0 K (Hartree): -439.083624
Internal energy at 298.15 K (Hartree): -439.074015
Enthalpy at 298.15 K (Hartree): -439.073071
Free energy at 298.15 K (Hartree): -439.1184
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1749.191377644
Atomization energy at 298.15 K (kcal/mol): -1759.159358109
Atomization enthalpy at 298.15 K (kcal/mol): -1769.235270122
Atomization free energy at 298.15 K (kcal/mol): -1627.880082746