Molecule SMILES: CNC(=O)NC1COC1
Rotational constants A, B, C (GHz): 5.4362, 0.70445, 0.68856
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1676.8759
Zero-point vibrational energy (Hartree): 0.158914
Internal energy at 0 K (Hartree): -456.354038
Internal energy at 298.15 K (Hartree): -456.344062
Enthalpy at 298.15 K (Hartree): -456.343117
Free energy at 298.15 K (Hartree): -456.390636
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1769.931805112
Atomization energy at 298.15 K (kcal/mol): -1780.557415009
Atomization enthalpy at 298.15 K (kcal/mol): -1791.225695518
Atomization free energy at 298.15 K (kcal/mol): -1642.770243807