Molecule SMILES: CC(O)CC1(C)CN1C
Rotational constants A, B, C (GHz): 2.56908, 0.99736, 0.9
Dipole moment mu (Debye): 1.9685
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1474.04
Zero-point vibrational energy (Hartree): 0.21423
Internal energy at 0 K (Hartree): -405.522481
Internal energy at 298.15 K (Hartree): -405.511357
Enthalpy at 298.15 K (Hartree): -405.510412
Free energy at 298.15 K (Hartree): -405.558654
Heat capacity at 298.15 K (cal/mol K): 41.096
Atomization energy at 0 K (kcal/mol): -2160.2260878781
Atomization energy at 298.15 K (kcal/mol): -2174.575336181
Atomization enthalpy at 298.15 K (kcal/mol): -2188.208596715
Atomization free energy at 298.15 K (kcal/mol): -1999.934561409