Molecule SMILES: CNC12C3OC1CC23O
Rotational constants A, B, C (GHz): 2.46033, 1.58234, 1.23293
Dipole moment mu (Debye): 0.9774
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1077.2492
Zero-point vibrational energy (Hartree): 0.146788
Internal energy at 0 K (Hartree): -438.992282
Internal energy at 298.15 K (Hartree): -438.983904
Enthalpy at 298.15 K (Hartree): -438.98296
Free energy at 298.15 K (Hartree): -439.02513
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1691.873450566
Atomization energy at 298.15 K (kcal/mol): -1702.61389461
Atomization enthalpy at 298.15 K (kcal/mol): -1712.689806623
Atomization free energy at 298.15 K (kcal/mol): -1569.352318316