Molecule SMILES: N#CC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 2.95263, 1.42829, 1.03059
Dipole moment mu (Debye): 3.8801
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1118.8502
Zero-point vibrational energy (Hartree): 0.125682
Internal energy at 0 K (Hartree): -400.737454
Internal energy at 298.15 K (Hartree): -400.729984
Enthalpy at 298.15 K (Hartree): -400.72904
Free energy at 298.15 K (Hartree): -400.769706
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1668.9850597911
Atomization energy at 298.15 K (kcal/mol): -1678.5188040281
Atomization enthalpy at 298.15 K (kcal/mol): -1687.408724031
Atomization free energy at 298.15 K (kcal/mol): -1559.716917621