Molecule SMILES: O=C1CCCNC1C#N
Rotational constants A, B, C (GHz): 2.00581, 1.68871, 1.24513
Dipole moment mu (Debye): 4.2007
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1066.3226
Zero-point vibrational energy (Hartree): 0.137924
Internal energy at 0 K (Hartree): -418.036478
Internal energy at 298.15 K (Hartree): -418.028375
Enthalpy at 298.15 K (Hartree): -418.027431
Free energy at 298.15 K (Hartree): -418.069469
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1707.678519749
Atomization energy at 298.15 K (kcal/mol): -1717.702976024
Atomization enthalpy at 298.15 K (kcal/mol): -1727.185892032
Atomization free energy at 298.15 K (kcal/mol): -1591.8805189251