Molecule SMILES: C1NC11COCCC=C1
Rotational constants A, B, C (GHz): 2.93175, 1.39419, 1.06465
Dipole moment mu (Debye): 1.9631
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1170.6822
Zero-point vibrational energy (Hartree): 0.173369
Internal energy at 0 K (Hartree): -403.120552
Internal energy at 298.15 K (Hartree): -403.112613
Enthalpy at 298.15 K (Hartree): -403.111669
Free energy at 298.15 K (Hartree): -403.153154
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1908.697262845
Atomization energy at 298.15 K (kcal/mol): -1921.490916337
Atomization enthalpy at 298.15 K (kcal/mol): -1932.75282036
Atomization free energy at 298.15 K (kcal/mol): -1772.906825281