Molecule SMILES: OC1CC2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.91463, 1.46001, 1.18566
Dipole moment mu (Debye): 4.1646
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1074.2186
Zero-point vibrational energy (Hartree): 0.148986
Internal energy at 0 K (Hartree): -439.090743
Internal energy at 298.15 K (Hartree): -439.082895
Enthalpy at 298.15 K (Hartree): -439.081951
Free energy at 298.15 K (Hartree): -439.123492
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1753.658614215
Atomization energy at 298.15 K (kcal/mol): -1764.731638029
Atomization enthalpy at 298.15 K (kcal/mol): -1774.807550042
Atomization free energy at 298.15 K (kcal/mol): -1631.075358574