Molecule SMILES: CN=C1OC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.28364, 1.2947, 1.09706
Dipole moment mu (Debye): 2.727
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1191.936
Zero-point vibrational energy (Hartree): 0.171056
Internal energy at 0 K (Hartree): -403.149994
Internal energy at 298.15 K (Hartree): -403.141437
Enthalpy at 298.15 K (Hartree): -403.140493
Free energy at 298.15 K (Hartree): -403.183275
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1927.172382823
Atomization energy at 298.15 K (kcal/mol): -1939.578235753
Atomization enthalpy at 298.15 K (kcal/mol): -1950.840139776
Atomization free energy at 298.15 K (kcal/mol): -1791.80802387