Molecule SMILES: O=C1OC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.55239, 1.4652, 1.43511
Dipole moment mu (Debye): 4.3234
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 960.8584
Zero-point vibrational energy (Hartree): 0.137941
Internal energy at 0 K (Hartree): -421.75633
Internal energy at 298.15 K (Hartree): -421.749702
Enthalpy at 298.15 K (Hartree): -421.748758
Free energy at 298.15 K (Hartree): -421.787173
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1692.758238256
Atomization energy at 298.15 K (kcal/mol): -1703.708897815
Atomization enthalpy at 298.15 K (kcal/mol): -1713.191813823
Atomization free energy at 298.15 K (kcal/mol): -1575.972538266