Molecule SMILES: OC1C2C3C4NC4C2C13
Rotational constants A, B, C (GHz): 4.66272, 1.35134, 1.28648
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1005.3137
Zero-point vibrational energy (Hartree): 0.150365
Internal energy at 0 K (Hartree): -401.863102
Internal energy at 298.15 K (Hartree): -401.856551
Enthalpy at 298.15 K (Hartree): -401.855607
Free energy at 298.15 K (Hartree): -401.893641
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1747.4876907091
Atomization energy at 298.15 K (kcal/mol): -1759.3752212051
Atomization enthalpy at 298.15 K (kcal/mol): -1769.451133218
Atomization free energy at 298.15 K (kcal/mol): -1623.7736638501