Molecule SMILES: N#CC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.12225, 1.4629, 1.3613
Dipole moment mu (Debye): 5.2892
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1004.9493
Zero-point vibrational energy (Hartree): 0.151281
Internal energy at 0 K (Hartree): -401.976995
Internal energy at 298.15 K (Hartree): -401.969929
Enthalpy at 298.15 K (Hartree): -401.968985
Free energy at 298.15 K (Hartree): -402.008577
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1818.956573246
Atomization energy at 298.15 K (kcal/mol): -1830.520936607
Atomization enthalpy at 298.15 K (kcal/mol): -1840.59684862
Atomization free energy at 298.15 K (kcal/mol): -1695.897038274