Molecule SMILES: CN1C2CC1C2OC=N
Rotational constants A, B, C (GHz): 3.29728, 1.11633, 0.93006
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1291.4868
Zero-point vibrational energy (Hartree): 0.158578
Internal energy at 0 K (Hartree): -419.113739
Internal energy at 298.15 K (Hartree): -419.105071
Enthalpy at 298.15 K (Hartree): -419.104127
Free energy at 298.15 K (Hartree): -419.148148
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1755.8178726841
Atomization energy at 298.15 K (kcal/mol): -1767.2648918621
Atomization enthalpy at 298.15 K (kcal/mol): -1777.93379988
Atomization free energy at 298.15 K (kcal/mol): -1627.53871785