Molecule SMILES: CNC(=O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.53481, 1.12884, 0.92285
Dipole moment mu (Debye): 3.2601
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1373.0102
Zero-point vibrational energy (Hartree): 0.181566
Internal energy at 0 K (Hartree): -420.413075
Internal energy at 298.15 K (Hartree): -420.402831
Enthalpy at 298.15 K (Hartree): -420.401887
Free energy at 298.15 K (Hartree): -420.44893
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -1943.311286794
Atomization energy at 298.15 K (kcal/mol): -1955.546457276
Atomization enthalpy at 298.15 K (kcal/mol): -1967.401357304
Atomization free energy at 298.15 K (kcal/mol): -1802.568548202