Molecule SMILES: CC1(C)NC1C(O)C=O
Rotational constants A, B, C (GHz): 3.29789, 0.91682, 0.85798
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1432.7818
Zero-point vibrational energy (Hartree): 0.168011
Internal energy at 0 K (Hartree): -440.273952
Internal energy at 298.15 K (Hartree): -440.26389
Enthalpy at 298.15 K (Hartree): -440.262946
Free energy at 298.15 K (Hartree): -440.309271
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -1868.2812906821
Atomization energy at 298.15 K (kcal/mol): -1879.7421150581
Atomization enthalpy at 298.15 K (kcal/mol): -1891.004019081
Atomization free energy at 298.15 K (kcal/mol): -1733.9397713991