Molecule SMILES: CC12CC1OC2C1CN1
Rotational constants A, B, C (GHz): 3.20978, 1.24645, 1.145
Dipole moment mu (Debye): 2.3314
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1171.9581
Zero-point vibrational energy (Hartree): 0.171153
Internal energy at 0 K (Hartree): -403.077484
Internal energy at 298.15 K (Hartree): -403.069032
Enthalpy at 298.15 K (Hartree): -403.068088
Free energy at 298.15 K (Hartree): -403.110537
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1881.6717052331
Atomization energy at 298.15 K (kcal/mol): -1894.143446608
Atomization enthalpy at 298.15 K (kcal/mol): -1905.405350631
Atomization free energy at 298.15 K (kcal/mol): -1746.1642742281