Molecule SMILES: CCC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.63756, 1.54374, 1.12623
Dipole moment mu (Debye): 2.9221
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1139.6761
Zero-point vibrational energy (Hartree): 0.172294
Internal energy at 0 K (Hartree): -403.167227
Internal energy at 298.15 K (Hartree): -403.158775
Enthalpy at 298.15 K (Hartree): -403.157831
Free energy at 298.15 K (Hartree): -403.200172
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1937.9862454201
Atomization energy at 298.15 K (kcal/mol): -1950.4579867951
Atomization enthalpy at 298.15 K (kcal/mol): -1961.719890818
Atomization free energy at 298.15 K (kcal/mol): -1802.4110434431