Molecule SMILES: CC1COC(=N)C1C#C
Rotational constants A, B, C (GHz): 2.11229, 1.67084, 1.13175
Dipole moment mu (Debye): 3.1122
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1126.7186
Zero-point vibrational energy (Hartree): 0.14739
Internal energy at 0 K (Hartree): -401.937826
Internal energy at 298.15 K (Hartree): -401.929058
Enthalpy at 298.15 K (Hartree): -401.928114
Free energy at 298.15 K (Hartree): -401.971224
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1794.377673225
Atomization energy at 298.15 K (kcal/mol): -1804.874016268
Atomization enthalpy at 298.15 K (kcal/mol): -1814.949928281
Atomization free energy at 298.15 K (kcal/mol): -1672.457694597