Molecule SMILES: C1NC11C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.12483, 2.11484, 1.32577
Dipole moment mu (Debye): 2.3731
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 999.923
Zero-point vibrational energy (Hartree): 0.147944
Internal energy at 0 K (Hartree): -401.860745
Internal energy at 298.15 K (Hartree): -401.853256
Enthalpy at 298.15 K (Hartree): -401.852312
Free energy at 298.15 K (Hartree): -401.892477
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1746.008651996
Atomization energy at 298.15 K (kcal/mol): -1757.30757905
Atomization enthalpy at 298.15 K (kcal/mol): -1767.383491063
Atomization free energy at 298.15 K (kcal/mol): -1623.043243374