Molecule SMILES: CC1OC1CCNC=O
Rotational constants A, B, C (GHz): 4.21292, 0.64666, 0.6381
Dipole moment mu (Debye): 2.8625
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1806.3738
Zero-point vibrational energy (Hartree): 0.169386
Internal energy at 0 K (Hartree): -440.295157
Internal energy at 298.15 K (Hartree): -440.28495
Enthalpy at 298.15 K (Hartree): -440.284006
Free energy at 298.15 K (Hartree): -440.332356
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1881.5876190271
Atomization energy at 298.15 K (kcal/mol): -1892.957454598
Atomization enthalpy at 298.15 K (kcal/mol): -1904.219358621
Atomization free energy at 298.15 K (kcal/mol): -1748.4258166641