Molecule SMILES: C1CC(C1)C1COC=N1
Rotational constants A, B, C (GHz): 3.87303, 1.06099, 1.02929
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1248.1245
Zero-point vibrational energy (Hartree): 0.173359
Internal energy at 0 K (Hartree): -403.152205
Internal energy at 298.15 K (Hartree): -403.144134
Enthalpy at 298.15 K (Hartree): -403.14319
Free energy at 298.15 K (Hartree): -403.185822
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1928.559805222
Atomization energy at 298.15 K (kcal/mol): -1941.2706275261
Atomization enthalpy at 298.15 K (kcal/mol): -1952.532531549
Atomization free energy at 298.15 K (kcal/mol): -1793.406289293