Molecule SMILES: CN=C1CCCO1
Rotational constants A, B, C (GHz): 6.27303, 1.96119, 1.57419
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 802.9894
Zero-point vibrational energy (Hartree): 0.137796
Internal energy at 0 K (Hartree): -325.798888
Internal energy at 298.15 K (Hartree): -325.791717
Enthalpy at 298.15 K (Hartree): -325.790773
Free energy at 298.15 K (Hartree): -325.83106
Heat capacity at 298.15 K (cal/mol K): 25.076
Atomization energy at 0 K (kcal/mol): -1514.888929679
Atomization energy at 298.15 K (kcal/mol): -1524.609044089
Atomization enthalpy at 298.15 K (kcal/mol): -1533.50021911
Atomization free energy at 298.15 K (kcal/mol): -1410.453861827