Molecule SMILES: CC1CC23OC4C2N1C34
Rotational constants A, B, C (GHz): 4.07088, 1.57228, 1.40517
Dipole moment mu (Debye): 1.389
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 954.4257
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -401.811181
Internal energy at 298.15 K (Hartree): -401.804435
Enthalpy at 298.15 K (Hartree): -401.803491
Free energy at 298.15 K (Hartree): -401.84193
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1714.90679592
Atomization energy at 298.15 K (kcal/mol): -1726.6719621611
Atomization enthalpy at 298.15 K (kcal/mol): -1736.747874174
Atomization free energy at 298.15 K (kcal/mol): -1591.324545951