Molecule SMILES: CC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.87842, 1.96118, 1.5538
Dipole moment mu (Debye): 3.8461
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 793.3054
Zero-point vibrational energy (Hartree): 0.138559
Internal energy at 0 K (Hartree): -325.833302
Internal energy at 298.15 K (Hartree): -325.826478
Enthalpy at 298.15 K (Hartree): -325.825534
Free energy at 298.15 K (Hartree): -325.863985
Heat capacity at 298.15 K (cal/mol K): 25.453
Atomization energy at 0 K (kcal/mol): -1536.484024405
Atomization energy at 298.15 K (kcal/mol): -1546.421884438
Atomization enthalpy at 298.15 K (kcal/mol): -1555.313059459
Atomization free energy at 298.15 K (kcal/mol): -1431.114595652