Molecule SMILES: CC12C3C4N1C2(C)C34O
Rotational constants A, B, C (GHz): 2.62636, 1.71886, 1.34336
Dipole moment mu (Debye): 2.7204
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1018.3898
Zero-point vibrational energy (Hartree): 0.145135
Internal energy at 0 K (Hartree): -401.834398
Internal energy at 298.15 K (Hartree): -401.825906
Enthalpy at 298.15 K (Hartree): -401.824962
Free energy at 298.15 K (Hartree): -401.866804
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1729.4756723731
Atomization energy at 298.15 K (kcal/mol): -1740.1452079
Atomization enthalpy at 298.15 K (kcal/mol): -1750.221119913
Atomization free energy at 298.15 K (kcal/mol): -1606.933204817