Molecule SMILES: CC1(CO)NC1(C)CO
Rotational constants A, B, C (GHz): 2.59456, 1.10619, 0.8927
Dipole moment mu (Debye): 4.1047
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1380.6523
Zero-point vibrational energy (Hartree): 0.190965
Internal energy at 0 K (Hartree): -441.447695
Internal energy at 298.15 K (Hartree): -441.43642
Enthalpy at 298.15 K (Hartree): -441.435476
Free energy at 298.15 K (Hartree): -441.484217
Heat capacity at 298.15 K (cal/mol K): 40.411
Atomization energy at 0 K (kcal/mol): -1976.9639669551
Atomization energy at 298.15 K (kcal/mol): -1989.440728402
Atomization enthalpy at 298.15 K (kcal/mol): -2001.888624435
Atomization free energy at 298.15 K (kcal/mol): -1830.006379227