Molecule SMILES: N=C1CC(CC#N)CO1
Rotational constants A, B, C (GHz): 4.11829, 0.94293, 0.8885
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1306.9299
Zero-point vibrational energy (Hartree): 0.137557
Internal energy at 0 K (Hartree): -418.047046
Internal energy at 298.15 K (Hartree): -418.038828
Enthalpy at 298.15 K (Hartree): -418.037884
Free energy at 298.15 K (Hartree): -418.080681
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1714.3100348611
Atomization energy at 298.15 K (kcal/mol): -1724.2623276011
Atomization enthalpy at 298.15 K (kcal/mol): -1733.745243609
Atomization free energy at 298.15 K (kcal/mol): -1598.9161498331