Molecule SMILES: C1NC11COCC=C1
Rotational constants A, B, C (GHz): 4.18791, 1.80903, 1.44815
Dipole moment mu (Debye): 2.5124
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 884.1033
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -363.836662
Internal energy at 298.15 K (Hartree): -363.829875
Enthalpy at 298.15 K (Hartree): -363.828931
Free energy at 298.15 K (Hartree): -363.867465
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1634.744403697
Atomization energy at 298.15 K (kcal/mol): -1645.594661816
Atomization enthalpy at 298.15 K (kcal/mol): -1655.078205333
Atomization free energy at 298.15 K (kcal/mol): -1520.323157619