Molecule SMILES: CC1OC1(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.74729, 1.31852, 1.02276
Dipole moment mu (Debye): 3.118
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1194.2247
Zero-point vibrational energy (Hartree): 0.145534
Internal energy at 0 K (Hartree): -439.043077
Internal energy at 298.15 K (Hartree): -439.033996
Enthalpy at 298.15 K (Hartree): -439.033052
Free energy at 298.15 K (Hartree): -439.077077
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1723.7477702211
Atomization energy at 298.15 K (kcal/mol): -1734.047075438
Atomization enthalpy at 298.15 K (kcal/mol): -1744.122987451
Atomization free energy at 298.15 K (kcal/mol): -1601.949528339