Molecule SMILES: CC1NC(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.28001, 1.49753, 1.19688
Dipole moment mu (Debye): 4.1317
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1153.8926
Zero-point vibrational energy (Hartree): 0.183123
Internal energy at 0 K (Hartree): -420.475554
Internal energy at 298.15 K (Hartree): -420.466318
Enthalpy at 298.15 K (Hartree): -420.465373
Free energy at 298.15 K (Hartree): -420.508698
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1982.517421605
Atomization energy at 298.15 K (kcal/mol): -1995.385121159
Atomization enthalpy at 298.15 K (kcal/mol): -2007.239393678
Atomization free energy at 298.15 K (kcal/mol): -1840.073506114