Molecule SMILES: CC1CC2CC1OC2=N
Rotational constants A, B, C (GHz): 2.57081, 1.62808, 1.47087
Dipole moment mu (Debye): 3.1553
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1018.6092
Zero-point vibrational energy (Hartree): 0.174261
Internal energy at 0 K (Hartree): -403.187019
Internal energy at 298.15 K (Hartree): -403.179555
Enthalpy at 298.15 K (Hartree): -403.178611
Free energy at 298.15 K (Hartree): -403.218696
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1950.4059035481
Atomization energy at 298.15 K (kcal/mol): -1963.4976238151
Atomization enthalpy at 298.15 K (kcal/mol): -1974.759527838
Atomization free energy at 298.15 K (kcal/mol): -1814.0350201591