Molecule SMILES: CC1C2CN2C2COC12
Rotational constants A, B, C (GHz): 2.44238, 1.98124, 1.43447
Dipole moment mu (Debye): 0.7321
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 982.1064
Zero-point vibrational energy (Hartree): 0.173359
Internal energy at 0 K (Hartree): -403.108907
Internal energy at 298.15 K (Hartree): -403.101496
Enthalpy at 298.15 K (Hartree): -403.100552
Free energy at 298.15 K (Hartree): -403.140431
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1901.38992054
Atomization energy at 298.15 K (kcal/mol): -1914.5148987841
Atomization enthalpy at 298.15 K (kcal/mol): -1925.776802807
Atomization free energy at 298.15 K (kcal/mol): -1764.923028274