Molecule SMILES: CCC12CC1OC(C)=N2
Rotational constants A, B, C (GHz): 3.20988, 1.22504, 1.00559
Dipole moment mu (Debye): 0.9202
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1262.0773
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -403.166627
Internal energy at 298.15 K (Hartree): -403.157724
Enthalpy at 298.15 K (Hartree): -403.15678
Free energy at 298.15 K (Hartree): -403.200195
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1937.6097400201
Atomization energy at 298.15 K (kcal/mol): -1949.798474836
Atomization enthalpy at 298.15 K (kcal/mol): -1961.060378859
Atomization free energy at 298.15 K (kcal/mol): -1802.4254761501