Molecule SMILES: CC1(C)CN=C2OCC12
Rotational constants A, B, C (GHz): 2.7524, 1.52571, 1.27864
Dipole moment mu (Debye): 3.7649
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1074.4336
Zero-point vibrational energy (Hartree): 0.171446
Internal energy at 0 K (Hartree): -403.131691
Internal energy at 298.15 K (Hartree): -403.123465
Enthalpy at 298.15 K (Hartree): -403.122521
Free energy at 298.15 K (Hartree): -403.163865
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1915.687085596
Atomization energy at 298.15 K (kcal/mol): -1928.3006440051
Atomization enthalpy at 298.15 K (kcal/mol): -1939.562548028
Atomization free energy at 298.15 K (kcal/mol): -1779.62807418