Molecule SMILES: CN1CCOC(C1)C=O
Rotational constants A, B, C (GHz): 2.67157, 1.23363, 0.88467
Dipole moment mu (Debye): 2.7349
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1313.3732
Zero-point vibrational energy (Hartree): 0.170637
Internal energy at 0 K (Hartree): -440.283485
Internal energy at 298.15 K (Hartree): -440.274641
Enthalpy at 298.15 K (Hartree): -440.273697
Free energy at 298.15 K (Hartree): -440.317258
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -1874.263333979
Atomization energy at 298.15 K (kcal/mol): -1886.488464317
Atomization enthalpy at 298.15 K (kcal/mol): -1897.75036834
Atomization free energy at 298.15 K (kcal/mol): -1738.951685782