Molecule SMILES: CNC(=O)C1(COC1)O
Rotational constants A, B, C (GHz): 3.37107, 1.11435, 0.95955
Dipole moment mu (Debye): 3.8122
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1261.6541
Zero-point vibrational energy (Hartree): 0.146055
Internal energy at 0 K (Hartree): -476.225876
Internal energy at 298.15 K (Hartree): -476.216124
Enthalpy at 298.15 K (Hartree): -476.21518
Free energy at 298.15 K (Hartree): -476.261802
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1701.7799351491
Atomization energy at 298.15 K (kcal/mol): -1711.657554318
Atomization enthalpy at 298.15 K (kcal/mol): -1721.733466331
Atomization free energy at 298.15 K (kcal/mol): -1580.934251929