Molecule SMILES: CC1NC1CO
Rotational constants A, B, C (GHz): 7.16614, 2.26831, 2.01306
Dipole moment mu (Debye): 2.3104
Isotropic polarizability alpha (Bohr^3): 53.26
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 656.974
Zero-point vibrational energy (Hartree): 0.131723
Internal energy at 0 K (Hartree): -287.660591
Internal energy at 298.15 K (Hartree): -287.653782
Enthalpy at 298.15 K (Hartree): -287.652837
Free energy at 298.15 K (Hartree): -287.691203
Heat capacity at 298.15 K (cal/mol K): 24.284
Atomization energy at 0 K (kcal/mol): -1331.954368454
Atomization energy at 298.15 K (kcal/mol): -1341.012460869
Atomization enthalpy at 298.15 K (kcal/mol): -1349.310639885
Atomization free energy at 298.15 K (kcal/mol): -1235.667504967