Molecule SMILES: O=CC1C2OC1C21NC1
Rotational constants A, B, C (GHz): 4.42791, 1.07251, 0.9617
Dipole moment mu (Debye): 3.1465
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1200.8573
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -437.774987
Internal energy at 298.15 K (Hartree): -437.767387
Enthalpy at 298.15 K (Hartree): -437.766442
Free energy at 298.15 K (Hartree): -437.807358
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1555.8615023251
Atomization energy at 298.15 K (kcal/mol): -1565.313042883
Atomization enthalpy at 298.15 K (kcal/mol): -1574.202335377
Atomization free energy at 298.15 K (kcal/mol): -1446.4120100541