Molecule SMILES: O=C1CN2CC(C2)CO1
Rotational constants A, B, C (GHz): 2.86347, 1.65234, 1.26669
Dipole moment mu (Debye): 4.159
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1008.6695
Zero-point vibrational energy (Hartree): 0.149602
Internal energy at 0 K (Hartree): -439.079731
Internal energy at 298.15 K (Hartree): -439.072193
Enthalpy at 298.15 K (Hartree): -439.071249
Free energy at 298.15 K (Hartree): -439.112397
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1746.748485107
Atomization energy at 298.15 K (kcal/mol): -1758.0160367111
Atomization enthalpy at 298.15 K (kcal/mol): -1768.091948724
Atomization free energy at 298.15 K (kcal/mol): -1624.113146219