Molecule SMILES: C1CN1C1CC2CC1O2
Rotational constants A, B, C (GHz): 4.0588, 1.18013, 1.0997
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1173.5318
Zero-point vibrational energy (Hartree): 0.172777
Internal energy at 0 K (Hartree): -403.088335
Internal energy at 298.15 K (Hartree): -403.08092
Enthalpy at 298.15 K (Hartree): -403.079975
Free energy at 298.15 K (Hartree): -403.120484
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1888.480805392
Atomization energy at 298.15 K (kcal/mol): -1901.6032736001
Atomization enthalpy at 298.15 K (kcal/mol): -1912.864550114
Atomization free energy at 298.15 K (kcal/mol): -1752.406106251