Molecule SMILES: CN=C1OCC2C(C)C12
Rotational constants A, B, C (GHz): 2.95312, 1.27348, 1.16121
Dipole moment mu (Debye): 2.735
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1184.1184
Zero-point vibrational energy (Hartree): 0.171554
Internal energy at 0 K (Hartree): -403.157605
Internal energy at 298.15 K (Hartree): -403.148781
Enthalpy at 298.15 K (Hartree): -403.147836
Free energy at 298.15 K (Hartree): -403.191292
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1931.948353822
Atomization energy at 298.15 K (kcal/mol): -1944.186661849
Atomization enthalpy at 298.15 K (kcal/mol): -1955.447938363
Atomization free energy at 298.15 K (kcal/mol): -1796.838763523