Molecule SMILES: CC1C(CCO)N1C=O
Rotational constants A, B, C (GHz): 2.51178, 0.93426, 0.80776
Dipole moment mu (Debye): 3.6643
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1490.5049
Zero-point vibrational energy (Hartree): 0.168826
Internal energy at 0 K (Hartree): -440.274705
Internal energy at 298.15 K (Hartree): -440.264443
Enthalpy at 298.15 K (Hartree): -440.263499
Free energy at 298.15 K (Hartree): -440.310592
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1868.7538049591
Atomization energy at 298.15 K (kcal/mol): -1880.0891275351
Atomization enthalpy at 298.15 K (kcal/mol): -1891.3510315581
Atomization free energy at 298.15 K (kcal/mol): -1734.7687107881