Molecule SMILES: NC(=O)N1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.93601, 1.35886, 1.14996
Dipole moment mu (Debye): 3.4512
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1062.5881
Zero-point vibrational energy (Hartree): 0.137652
Internal energy at 0 K (Hartree): -417.97257
Internal energy at 298.15 K (Hartree): -417.965252
Enthalpy at 298.15 K (Hartree): -417.964308
Free energy at 298.15 K (Hartree): -418.004478
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1667.575674577
Atomization energy at 298.15 K (kcal/mol): -1678.092725417
Atomization enthalpy at 298.15 K (kcal/mol): -1687.575641425
Atomization free energy at 298.15 K (kcal/mol): -1551.098081506