Molecule SMILES: CC1(C)C(O)CN1C=O
Rotational constants A, B, C (GHz): 2.42793, 1.26289, 1.04541
Dipole moment mu (Debye): 4.2621
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1231.7069
Zero-point vibrational energy (Hartree): 0.168435
Internal energy at 0 K (Hartree): -440.300227
Internal energy at 298.15 K (Hartree): -440.290104
Enthalpy at 298.15 K (Hartree): -440.28916
Free energy at 298.15 K (Hartree): -440.335735
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -1884.7690896571
Atomization energy at 298.15 K (kcal/mol): -1896.191635984
Atomization enthalpy at 298.15 K (kcal/mol): -1907.453540007
Atomization free energy at 298.15 K (kcal/mol): -1750.546169575