Molecule SMILES: COCC#CCN1CC1
Rotational constants A, B, C (GHz): 3.4194, 0.70935, 0.66273
Dipole moment mu (Debye): 1.1678
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1760.8491
Zero-point vibrational energy (Hartree): 0.169185
Internal energy at 0 K (Hartree): -403.065954
Internal energy at 298.15 K (Hartree): -403.055809
Enthalpy at 298.15 K (Hartree): -403.054865
Free energy at 298.15 K (Hartree): -403.103121
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1874.436526463
Atomization energy at 298.15 K (kcal/mol): -1885.845895101
Atomization enthalpy at 298.15 K (kcal/mol): -1897.107799124
Atomization free energy at 298.15 K (kcal/mol): -1741.5106674841