Molecule SMILES: CC1CC2C(OC=N)C12
Rotational constants A, B, C (GHz): 2.78267, 1.19266, 1.03649
Dipole moment mu (Debye): 3.3951
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1250.4207
Zero-point vibrational energy (Hartree): 0.170793
Internal energy at 0 K (Hartree): -403.114513
Internal energy at 298.15 K (Hartree): -403.105613
Enthalpy at 298.15 K (Hartree): -403.104669
Free energy at 298.15 K (Hartree): -403.148766
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1904.9077359941
Atomization energy at 298.15 K (kcal/mol): -1917.0983533371
Atomization enthalpy at 298.15 K (kcal/mol): -1928.36025736
Atomization free energy at 298.15 K (kcal/mol): -1770.1533157891