Molecule SMILES: CC1CC1C1COC=N1
Rotational constants A, B, C (GHz): 3.54994, 1.11531, 0.99913
Dipole moment mu (Debye): 1.3883
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1255.9048
Zero-point vibrational energy (Hartree): 0.172465
Internal energy at 0 K (Hartree): -403.149495
Internal energy at 298.15 K (Hartree): -403.141002
Enthalpy at 298.15 K (Hartree): -403.140058
Free energy at 298.15 K (Hartree): -403.183274
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1926.8592558321
Atomization energy at 298.15 K (kcal/mol): -1939.3052693381
Atomization enthalpy at 298.15 K (kcal/mol): -1950.567173361
Atomization free energy at 298.15 K (kcal/mol): -1791.8073963611