Molecule SMILES: CC12C3CC1NC(=O)N23
Rotational constants A, B, C (GHz): 2.83487, 1.67605, 1.49966
Dipole moment mu (Debye): 4.9442
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 951.9582
Zero-point vibrational energy (Hartree): 0.137812
Internal energy at 0 K (Hartree): -418.010629
Internal energy at 298.15 K (Hartree): -418.003447
Enthalpy at 298.15 K (Hartree): -418.002503
Free energy at 298.15 K (Hartree): -418.041987
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1691.458039608
Atomization energy at 298.15 K (kcal/mol): -1702.0604316721
Atomization enthalpy at 298.15 K (kcal/mol): -1711.54334768
Atomization free energy at 298.15 K (kcal/mol): -1574.6353165871