Molecule SMILES: CC1CC11OC=NC1C
Rotational constants A, B, C (GHz): 2.57839, 1.46015, 1.19296
Dipole moment mu (Debye): 1.6794
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1138.7507
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -403.157442
Internal energy at 298.15 K (Hartree): -403.148584
Enthalpy at 298.15 K (Hartree): -403.14764
Free energy at 298.15 K (Hartree): -403.191285
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1931.8460698551
Atomization energy at 298.15 K (kcal/mol): -1944.0630425761
Atomization enthalpy at 298.15 K (kcal/mol): -1955.324946599
Atomization free energy at 298.15 K (kcal/mol): -1796.83437096