Molecule SMILES: CC1NC2COC12CO
Rotational constants A, B, C (GHz): 2.20692, 1.62822, 1.2618
Dipole moment mu (Debye): 2.4183
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1095.5944
Zero-point vibrational energy (Hartree): 0.170854
Internal energy at 0 K (Hartree): -440.234714
Internal energy at 298.15 K (Hartree): -440.22585
Enthalpy at 298.15 K (Hartree): -440.224906
Free energy at 298.15 K (Hartree): -440.268309
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1843.65909254
Atomization energy at 298.15 K (kcal/mol): -1855.871672698
Atomization enthalpy at 298.15 K (kcal/mol): -1867.133576721
Atomization free energy at 298.15 K (kcal/mol): -1708.235747741