Molecule SMILES: CCC1NC=CC1=NO
Rotational constants A, B, C (GHz): 2.58479, 1.22204, 0.88071
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1330.1456
Zero-point vibrational energy (Hartree): 0.159375
Internal energy at 0 K (Hartree): -419.183735
Internal energy at 298.15 K (Hartree): -419.174621
Enthalpy at 298.15 K (Hartree): -419.173677
Free energy at 298.15 K (Hartree): -419.217606
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1799.7409926481
Atomization energy at 298.15 K (kcal/mol): -1810.9081428121
Atomization enthalpy at 298.15 K (kcal/mol): -1821.57705083
Atomization free energy at 298.15 K (kcal/mol): -1671.124237972