Molecule SMILES: N#CC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.95947, 1.17965, 0.99718
Dipole moment mu (Debye): 4.1707
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1151.9928
Zero-point vibrational energy (Hartree): 0.126317
Internal energy at 0 K (Hartree): -400.764314
Internal energy at 298.15 K (Hartree): -400.756991
Enthalpy at 298.15 K (Hartree): -400.756047
Free energy at 298.15 K (Hartree): -400.796184
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1685.839951531
Atomization energy at 298.15 K (kcal/mol): -1695.4659395911
Atomization enthalpy at 298.15 K (kcal/mol): -1704.355859594
Atomization free energy at 298.15 K (kcal/mol): -1576.332100923