Molecule SMILES: O=CN1CC2OC2C1
Rotational constants A, B, C (GHz): 4.79816, 1.60254, 1.41079
Dipole moment mu (Debye): 4.274
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 873.4306
Zero-point vibrational energy (Hartree): 0.120307
Internal energy at 0 K (Hartree): -399.810077
Internal energy at 298.15 K (Hartree): -399.80338
Enthalpy at 298.15 K (Hartree): -399.802436
Free energy at 298.15 K (Hartree): -399.841614
Heat capacity at 298.15 K (cal/mol K): 24.676
Atomization energy at 0 K (kcal/mol): -1481.728844083
Atomization energy at 298.15 K (kcal/mol): -1490.8578450151
Atomization enthalpy at 298.15 K (kcal/mol): -1499.155396522
Atomization free energy at 298.15 K (kcal/mol): -1380.883127711