Molecule SMILES: CC1(C)OC=NC1C#C
Rotational constants A, B, C (GHz): 2.36821, 1.59, 1.22688
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1081.8103
Zero-point vibrational energy (Hartree): 0.145887
Internal energy at 0 K (Hartree): -401.936045
Internal energy at 298.15 K (Hartree): -401.927084
Enthalpy at 298.15 K (Hartree): -401.92614
Free energy at 298.15 K (Hartree): -401.970027
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1793.260079696
Atomization energy at 298.15 K (kcal/mol): -1803.635313502
Atomization enthalpy at 298.15 K (kcal/mol): -1813.711225515
Atomization free energy at 298.15 K (kcal/mol): -1671.706566324