Molecule SMILES: CC1C2C3COCC3N12
Rotational constants A, B, C (GHz): 2.5191, 1.76963, 1.55632
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 975.2605
Zero-point vibrational energy (Hartree): 0.173327
Internal energy at 0 K (Hartree): -403.091825
Internal energy at 298.15 K (Hartree): -403.084252
Enthalpy at 298.15 K (Hartree): -403.083307
Free energy at 298.15 K (Hartree): -403.123585
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1890.670811802
Atomization energy at 298.15 K (kcal/mol): -1903.6941335881
Atomization enthalpy at 298.15 K (kcal/mol): -1914.955410102
Atomization free energy at 298.15 K (kcal/mol): -1754.3520116601