Molecule SMILES: N#CC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.76538, 1.26998, 1.24569
Dipole moment mu (Debye): 4.2753
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 990.9833
Zero-point vibrational energy (Hartree): 0.11852
Internal energy at 0 K (Hartree): -362.635958
Internal energy at 298.15 K (Hartree): -362.628711
Enthalpy at 298.15 K (Hartree): -362.627766
Free energy at 298.15 K (Hartree): -362.668031
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1509.143457275
Atomization energy at 298.15 K (kcal/mol): -1517.9279557661
Atomization enthalpy at 298.15 K (kcal/mol): -1526.224879764
Atomization free energy at 298.15 K (kcal/mol): -1408.890109399