Molecule SMILES: N#CC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 7.04941, 0.7127, 0.69539
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1531.5133
Zero-point vibrational energy (Hartree): 0.10103
Internal energy at 0 K (Hartree): -399.458967
Internal energy at 298.15 K (Hartree): -399.451549
Enthalpy at 298.15 K (Hartree): -399.450605
Free energy at 298.15 K (Hartree): -399.491613
Heat capacity at 298.15 K (cal/mol K): 27.445
Atomization energy at 0 K (kcal/mol): -1494.574580822
Atomization energy at 298.15 K (kcal/mol): -1502.3638500391
Atomization enthalpy at 298.15 K (kcal/mol): -1510.067778032
Atomization free energy at 298.15 K (kcal/mol): -1398.92463897