Molecule SMILES: CN=C1CC2CCC2O1
Rotational constants A, B, C (GHz): 3.48534, 1.21706, 1.06538
Dipole moment mu (Debye): 2.7212
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1213.1025
Zero-point vibrational energy (Hartree): 0.172063
Internal energy at 0 K (Hartree): -403.161275
Internal energy at 298.15 K (Hartree): -403.152821
Enthalpy at 298.15 K (Hartree): -403.151877
Free energy at 298.15 K (Hartree): -403.195266
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1934.251311852
Atomization energy at 298.15 K (kcal/mol): -1946.7217982091
Atomization enthalpy at 298.15 K (kcal/mol): -1957.983702232
Atomization free energy at 298.15 K (kcal/mol): -1799.332484289