Molecule SMILES: CN=C1OCC1CC#N
Rotational constants A, B, C (GHz): 2.36481, 1.21057, 0.84033
Dipole moment mu (Debye): 4.7933
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1342.4487
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -418.01313
Internal energy at 298.15 K (Hartree): -418.003874
Enthalpy at 298.15 K (Hartree): -418.00293
Free energy at 298.15 K (Hartree): -418.048452
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1693.027439617
Atomization energy at 298.15 K (kcal/mol): -1702.328378015
Atomization enthalpy at 298.15 K (kcal/mol): -1711.811294023
Atomization free energy at 298.15 K (kcal/mol): -1578.692162272