Molecule SMILES: OC12CC1CCOC2=N
Rotational constants A, B, C (GHz): 2.27796, 1.93748, 1.25583
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1020.3541
Zero-point vibrational energy (Hartree): 0.149047
Internal energy at 0 K (Hartree): -439.087847
Internal energy at 298.15 K (Hartree): -439.079993
Enthalpy at 298.15 K (Hartree): -439.079049
Free energy at 298.15 K (Hartree): -439.12006
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1751.8413481511
Atomization energy at 298.15 K (kcal/mol): -1762.9106069111
Atomization enthalpy at 298.15 K (kcal/mol): -1772.986518924
Atomization free energy at 298.15 K (kcal/mol): -1628.9217476861