Molecule SMILES: N#CC1OC1C1CC1
Rotational constants A, B, C (GHz): 3.92714, 1.37731, 1.14523
Dipole moment mu (Debye): 3.8158
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1032.8862
Zero-point vibrational energy (Hartree): 0.118511
Internal energy at 0 K (Hartree): -362.634841
Internal energy at 298.15 K (Hartree): -362.627359
Enthalpy at 298.15 K (Hartree): -362.626415
Free energy at 298.15 K (Hartree): -362.667257
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1508.442529722
Atomization energy at 298.15 K (kcal/mol): -1517.079563598
Atomization enthalpy at 298.15 K (kcal/mol): -1525.377115105
Atomization free energy at 298.15 K (kcal/mol): -1408.404417433