Molecule SMILES: CCC12CC1OC=NC2
Rotational constants A, B, C (GHz): 2.71665, 1.37446, 1.2228
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1132.4411
Zero-point vibrational energy (Hartree): 0.172075
Internal energy at 0 K (Hartree): -403.150202
Internal energy at 298.15 K (Hartree): -403.141782
Enthalpy at 298.15 K (Hartree): -403.140837
Free energy at 298.15 K (Hartree): -403.183379
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1927.302904695
Atomization energy at 298.15 K (kcal/mol): -1939.794726358
Atomization enthalpy at 298.15 K (kcal/mol): -1951.056002872
Atomization free energy at 298.15 K (kcal/mol): -1791.8732848061