Molecule SMILES: COCC1CCNC1=O
Rotational constants A, B, C (GHz): 2.81842, 1.10241, 0.88105
Dipole moment mu (Debye): 2.7843
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1355.7853
Zero-point vibrational energy (Hartree): 0.172056
Internal energy at 0 K (Hartree): -440.320898
Internal energy at 298.15 K (Hartree): -440.311571
Enthalpy at 298.15 K (Hartree): -440.310627
Free energy at 298.15 K (Hartree): -440.356049
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1897.7403281961
Atomization energy at 298.15 K (kcal/mol): -1909.662371687
Atomization enthalpy at 298.15 K (kcal/mol): -1920.92427571
Atomization free energy at 298.15 K (kcal/mol): -1763.2933874011