Molecule SMILES: CC12OC1C1(CO)NC21
Rotational constants A, B, C (GHz): 3.67788, 1.11391, 1.0723
Dipole moment mu (Debye): 2.9856
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1198.7011
Zero-point vibrational energy (Hartree): 0.145491
Internal energy at 0 K (Hartree): -438.97994
Internal energy at 298.15 K (Hartree): -438.971308
Enthalpy at 298.15 K (Hartree): -438.970364
Free energy at 298.15 K (Hartree): -439.013148
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1684.1287344881
Atomization energy at 298.15 K (kcal/mol): -1694.7097912461
Atomization enthalpy at 298.15 K (kcal/mol): -1704.785703259
Atomization free energy at 298.15 K (kcal/mol): -1561.8335054781