Molecule SMILES: CC1C2CC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.59564, 1.81062, 1.48545
Dipole moment mu (Debye): 2.1035
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 978.1388
Zero-point vibrational energy (Hartree): 0.173099
Internal energy at 0 K (Hartree): -403.115097
Internal energy at 298.15 K (Hartree): -403.107401
Enthalpy at 298.15 K (Hartree): -403.106456
Free energy at 298.15 K (Hartree): -403.146762
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1905.2742012501
Atomization energy at 298.15 K (kcal/mol): -1918.2203394291
Atomization enthalpy at 298.15 K (kcal/mol): -1929.481615943
Atomization free energy at 298.15 K (kcal/mol): -1768.8957877531