Molecule SMILES: CN1CCOC1=O
Rotational constants A, B, C (GHz): 3.92324, 3.19785, 1.83245
Dipole moment mu (Debye): 4.7708
Isotropic polarizability alpha (Bohr^3): 54.09
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 675.3106
Zero-point vibrational energy (Hartree): 0.115137
Internal energy at 0 K (Hartree): -361.764434
Internal energy at 298.15 K (Hartree): -361.757801
Enthalpy at 298.15 K (Hartree): -361.756857
Free energy at 298.15 K (Hartree): -361.795133
Heat capacity at 298.15 K (cal/mol K): 23.038
Atomization energy at 0 K (kcal/mol): -1356.935501744
Atomization energy at 298.15 K (kcal/mol): -1365.215482999
Atomization enthalpy at 298.15 K (kcal/mol): -1372.92066601
Atomization free energy at 298.15 K (kcal/mol): -1264.691051235