Molecule SMILES: C1C2CC1OC2
Rotational constants A, B, C (GHz): 5.60754, 4.61367, 4.23469
Dipole moment mu (Debye): 1.6503
Isotropic polarizability alpha (Bohr^3): 52.41
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 432.4575
Zero-point vibrational energy (Hartree): 0.122543
Internal energy at 0 K (Hartree): -270.407057
Internal energy at 298.15 K (Hartree): -270.402557
Enthalpy at 298.15 K (Hartree): -270.401612
Free energy at 298.15 K (Hartree): -270.434586
Heat capacity at 298.15 K (cal/mol K): 18.239
Atomization energy at 0 K (kcal/mol): -1321.806292906
Atomization energy at 298.15 K (kcal/mol): -1331.425378367
Atomization enthalpy at 298.15 K (kcal/mol): -1339.130561378
Atomization free energy at 298.15 K (kcal/mol): -1230.5784069771