Molecule SMILES: O=C(CCC#N)C1CN1
Rotational constants A, B, C (GHz): 6.01501, 0.65663, 0.62263
Dipole moment mu (Debye): 2.9496
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1722.1594
Zero-point vibrational energy (Hartree): 0.135484
Internal energy at 0 K (Hartree): -418.016967
Internal energy at 298.15 K (Hartree): -418.00779
Enthalpy at 298.15 K (Hartree): -418.006845
Free energy at 298.15 K (Hartree): -418.052431
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1695.4351916501
Atomization energy at 298.15 K (kcal/mol): -1704.785703259
Atomization enthalpy at 298.15 K (kcal/mol): -1714.267991758
Atomization free energy at 298.15 K (kcal/mol): -1581.189020583