Molecule SMILES: Cc1cnno1
Rotational constants A, B, C (GHz): 9.75353, 3.57369, 2.65866
Dipole moment mu (Debye): 4.0664
Isotropic polarizability alpha (Bohr^3): 44.67
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 466.4947
Zero-point vibrational energy (Hartree): 0.073075
Internal energy at 0 K (Hartree): -301.335636
Internal energy at 298.15 K (Hartree): -301.330443
Enthalpy at 298.15 K (Hartree): -301.329499
Free energy at 298.15 K (Hartree): -301.364219
Heat capacity at 298.15 K (cal/mol K): 17.83
Atomization energy at 0 K (kcal/mol): -980.123249843
Atomization energy at 298.15 K (kcal/mol): -985.752005573
Atomization enthalpy at 298.15 K (kcal/mol): -991.085832073
Atomization free energy at 298.15 K (kcal/mol): -915.682468106