Molecule SMILES: CC1(CNC(=O)CN1)C
Rotational constants A, B, C (GHz): 3.1595, 1.20564, 1.09655
Dipole moment mu (Debye): 3.8598
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1202.8336
Zero-point vibrational energy (Hartree): 0.184031
Internal energy at 0 K (Hartree): -420.449197
Internal energy at 298.15 K (Hartree): -420.440113
Enthalpy at 298.15 K (Hartree): -420.439169
Free energy at 298.15 K (Hartree): -420.482499
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -1965.9781668921
Atomization energy at 298.15 K (kcal/mol): -1978.9412478141
Atomization enthalpy at 298.15 K (kcal/mol): -1990.796147842
Atomization free energy at 298.15 K (kcal/mol): -1823.6333978231