Molecule SMILES: C1OC1C12C3CC1CN23
Rotational constants A, B, C (GHz): 3.58734, 1.31882, 1.25548
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1064.3278
Zero-point vibrational energy (Hartree): 0.148843
Internal energy at 0 K (Hartree): -401.852645
Internal energy at 298.15 K (Hartree): -401.845439
Enthalpy at 298.15 K (Hartree): -401.844495
Free energy at 298.15 K (Hartree): -401.884767
Heat capacity at 298.15 K (cal/mol K): 28.143
Atomization energy at 0 K (kcal/mol): -1740.9258290961
Atomization energy at 298.15 K (kcal/mol): -1752.402341197
Atomization enthalpy at 298.15 K (kcal/mol): -1762.47825321
Atomization free energy at 298.15 K (kcal/mol): -1618.2051489841