Molecule SMILES: CC1C2CC1(C=O)N2C
Rotational constants A, B, C (GHz): 1.90292, 1.797, 1.13215
Dipole moment mu (Debye): 2.2584
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1159.4159
Zero-point vibrational energy (Hartree): 0.168939
Internal energy at 0 K (Hartree): -403.077625
Internal energy at 298.15 K (Hartree): -403.068467
Enthalpy at 298.15 K (Hartree): -403.067523
Free energy at 298.15 K (Hartree): -403.111553
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1881.7601840021
Atomization energy at 298.15 K (kcal/mol): -1893.7889040231
Atomization enthalpy at 298.15 K (kcal/mol): -1905.050808046
Atomization free energy at 298.15 K (kcal/mol): -1746.8018233721