Molecule SMILES: CN=C1OC2CCCC12
Rotational constants A, B, C (GHz): 3.80952, 1.13385, 0.99047
Dipole moment mu (Debye): 2.3692
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1269.8224
Zero-point vibrational energy (Hartree): 0.172575
Internal energy at 0 K (Hartree): -403.16291
Internal energy at 298.15 K (Hartree): -403.154466
Enthalpy at 298.15 K (Hartree): -403.153522
Free energy at 298.15 K (Hartree): -403.196646
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1935.277289067
Atomization energy at 298.15 K (kcal/mol): -1947.754050514
Atomization enthalpy at 298.15 K (kcal/mol): -1959.015954537
Atomization free energy at 298.15 K (kcal/mol): -1800.198446709