Molecule SMILES: C1CC11C2NC1C21CO1
Rotational constants A, B, C (GHz): 3.50173, 1.4274, 1.17467
Dipole moment mu (Debye): 2.1185
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1068.7217
Zero-point vibrational energy (Hartree): 0.147889
Internal energy at 0 K (Hartree): -401.819617
Internal energy at 298.15 K (Hartree): -401.812273
Enthalpy at 298.15 K (Hartree): -401.811328
Free energy at 298.15 K (Hartree): -401.851144
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1720.200461844
Atomization energy at 298.15 K (kcal/mol): -1731.5903777031
Atomization enthalpy at 298.15 K (kcal/mol): -1741.665662207
Atomization free energy at 298.15 K (kcal/mol): -1597.106413877