Molecule SMILES: CCC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.80097, 1.0532, 1.03734
Dipole moment mu (Debye): 3.8779
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1259.4313
Zero-point vibrational energy (Hartree): 0.172718
Internal energy at 0 K (Hartree): -403.162228
Internal energy at 298.15 K (Hartree): -403.154088
Enthalpy at 298.15 K (Hartree): -403.153144
Free energy at 298.15 K (Hartree): -403.19501
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1934.8493279291
Atomization energy at 298.15 K (kcal/mol): -1947.5168521121
Atomization enthalpy at 298.15 K (kcal/mol): -1958.778756135
Atomization free energy at 298.15 K (kcal/mol): -1799.1718419851