Molecule SMILES: O=CC12CN1CCOC2
Rotational constants A, B, C (GHz): 2.91696, 1.40945, 1.16148
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1088.5981
Zero-point vibrational energy (Hartree): 0.14851
Internal energy at 0 K (Hartree): -439.062789
Internal energy at 298.15 K (Hartree): -439.054933
Enthalpy at 298.15 K (Hartree): -439.053988
Free energy at 298.15 K (Hartree): -439.095306
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1736.1172276291
Atomization energy at 298.15 K (kcal/mol): -1747.185231371
Atomization enthalpy at 298.15 K (kcal/mol): -1757.260515875
Atomization free energy at 298.15 K (kcal/mol): -1613.3883899