Molecule SMILES: CN=C1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.41905, 0.99926, 0.91412
Dipole moment mu (Debye): 2.6844
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1351.9787
Zero-point vibrational energy (Hartree): 0.171105
Internal energy at 0 K (Hartree): -403.154318
Internal energy at 298.15 K (Hartree): -403.145392
Enthalpy at 298.15 K (Hartree): -403.144448
Free energy at 298.15 K (Hartree): -403.189179
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1929.885731739
Atomization energy at 298.15 K (kcal/mol): -1942.0600338481
Atomization enthalpy at 298.15 K (kcal/mol): -1953.321937871
Atomization free energy at 298.15 K (kcal/mol): -1795.5128370061