Molecule SMILES: N#CC1CC2COC2C1
Rotational constants A, B, C (GHz): 2.51725, 1.61021, 1.45833
Dipole moment mu (Debye): 5.0816
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 989.4888
Zero-point vibrational energy (Hartree): 0.1502
Internal energy at 0 K (Hartree): -401.960865
Internal energy at 298.15 K (Hartree): -401.953376
Enthalpy at 298.15 K (Hartree): -401.952432
Free energy at 298.15 K (Hartree): -401.992988
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1808.8348530761
Atomization energy at 298.15 K (kcal/mol): -1820.1337801301
Atomization enthalpy at 298.15 K (kcal/mol): -1830.209692143
Atomization free energy at 298.15 K (kcal/mol): -1686.1148004731