Molecule SMILES: N#CCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.65011, 1.08387, 1.02025
Dipole moment mu (Debye): 4.6659
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1201.436
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -401.963749
Internal energy at 298.15 K (Hartree): -401.95593
Enthalpy at 298.15 K (Hartree): -401.954986
Free energy at 298.15 K (Hartree): -401.996471
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1810.644589032
Atomization energy at 298.15 K (kcal/mol): -1821.7364381161
Atomization enthalpy at 298.15 K (kcal/mol): -1831.812350129
Atomization free energy at 298.15 K (kcal/mol): -1688.30041432