Molecule SMILES: CN=C1OC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.88426, 1.20864, 0.95169
Dipole moment mu (Debye): 2.0821
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1310.2584
Zero-point vibrational energy (Hartree): 0.169169
Internal energy at 0 K (Hartree): -403.134077
Internal energy at 298.15 K (Hartree): -403.124564
Enthalpy at 298.15 K (Hartree): -403.12362
Free energy at 298.15 K (Hartree): -403.168631
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1917.18432207
Atomization energy at 298.15 K (kcal/mol): -1928.990276396
Atomization enthalpy at 298.15 K (kcal/mol): -1940.252180419
Atomization free energy at 298.15 K (kcal/mol): -1782.618782074