Molecule SMILES: CC12CC1CC(=N)OC2
Rotational constants A, B, C (GHz): 3.4442, 1.31459, 1.12967
Dipole moment mu (Debye): 3.3697
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1144.2003
Zero-point vibrational energy (Hartree): 0.172424
Internal energy at 0 K (Hartree): -403.163263
Internal energy at 298.15 K (Hartree): -403.155015
Enthalpy at 298.15 K (Hartree): -403.15407
Free energy at 298.15 K (Hartree): -403.195799
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1935.498799744
Atomization energy at 298.15 K (kcal/mol): -1948.0985529551
Atomization enthalpy at 298.15 K (kcal/mol): -1959.359829469
Atomization free energy at 298.15 K (kcal/mol): -1799.6669465861