Molecule SMILES: CC12CC=CC1(CO)N2
Rotational constants A, B, C (GHz): 2.66737, 1.52452, 1.15372
Dipole moment mu (Debye): 0.8717
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1119.0184
Zero-point vibrational energy (Hartree): 0.17113
Internal energy at 0 K (Hartree): -403.130522
Internal energy at 298.15 K (Hartree): -403.121744
Enthalpy at 298.15 K (Hartree): -403.1208
Free energy at 298.15 K (Hartree): -403.163589
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1914.9535275751
Atomization energy at 298.15 K (kcal/mol): -1927.2207010161
Atomization enthalpy at 298.15 K (kcal/mol): -1938.482605039
Atomization free energy at 298.15 K (kcal/mol): -1779.4548816961