Molecule SMILES: CC1CCC2=C1OC=N2
Rotational constants A, B, C (GHz): 2.89117, 1.63267, 1.10147
Dipole moment mu (Debye): 1.9386
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1093.9457
Zero-point vibrational energy (Hartree): 0.150527
Internal energy at 0 K (Hartree): -401.990311
Internal energy at 298.15 K (Hartree): -401.982834
Enthalpy at 298.15 K (Hartree): -401.98189
Free energy at 298.15 K (Hartree): -402.022409
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1827.3124830901
Atomization energy at 298.15 K (kcal/mol): -1838.6189402521
Atomization enthalpy at 298.15 K (kcal/mol): -1848.694852265
Atomization free energy at 298.15 K (kcal/mol): -1704.5767427621