Molecule SMILES: CC1(O)CNC(=O)C1
Rotational constants A, B, C (GHz): 3.81985, 1.53394, 1.4336
Dipole moment mu (Debye): 4.3756
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 928.8465
Zero-point vibrational energy (Hartree): 0.1423
Internal energy at 0 K (Hartree): -401.050074
Internal energy at 298.15 K (Hartree): -401.042151
Enthalpy at 298.15 K (Hartree): -401.041207
Free energy at 298.15 K (Hartree): -401.082019
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1631.986501642
Atomization energy at 298.15 K (kcal/mol): -1642.123282028
Atomization enthalpy at 298.15 K (kcal/mol): -1651.606825545
Atomization free energy at 298.15 K (kcal/mol): -1518.02584717