Molecule SMILES: CC1OC(=O)C1N
Rotational constants A, B, C (GHz): 3.84767, 2.6213, 1.80235
Dipole moment mu (Debye): 3.1797
Isotropic polarizability alpha (Bohr^3): 53.3
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 707.1464
Zero-point vibrational energy (Hartree): 0.113596
Internal energy at 0 K (Hartree): -361.735863
Internal energy at 298.15 K (Hartree): -361.728698
Enthalpy at 298.15 K (Hartree): -361.727754
Free energy at 298.15 K (Hartree): -361.767029
Heat capacity at 298.15 K (cal/mol K): 25.429
Atomization energy at 0 K (kcal/mol): -1339.006942105
Atomization energy at 298.15 K (kcal/mol): -1346.953088572
Atomization enthalpy at 298.15 K (kcal/mol): -1354.658271583
Atomization free energy at 298.15 K (kcal/mol): -1247.055538299