Molecule SMILES: OC1C2CC2C1OC=N
Rotational constants A, B, C (GHz): 3.17679, 1.20842, 1.04156
Dipole moment mu (Debye): 2.9511
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1185.3841
Zero-point vibrational energy (Hartree): 0.147345
Internal energy at 0 K (Hartree): -439.046026
Internal energy at 298.15 K (Hartree): -439.037401
Enthalpy at 298.15 K (Hartree): -439.036457
Free energy at 298.15 K (Hartree): -439.079958
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1725.5982942621
Atomization energy at 298.15 K (kcal/mol): -1736.1837435831
Atomization enthalpy at 298.15 K (kcal/mol): -1746.259655596
Atomization free energy at 298.15 K (kcal/mol): -1603.757381768