Molecule SMILES: CC1NC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.74917, 1.04639, 0.90008
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1343.6866
Zero-point vibrational energy (Hartree): 0.171331
Internal energy at 0 K (Hartree): -403.123795
Internal energy at 298.15 K (Hartree): -403.115048
Enthalpy at 298.15 K (Hartree): -403.114104
Free energy at 298.15 K (Hartree): -403.158123
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1910.732274532
Atomization energy at 298.15 K (kcal/mol): -1923.018900752
Atomization enthalpy at 298.15 K (kcal/mol): -1934.280804775
Atomization free energy at 298.15 K (kcal/mol): -1776.024917502