Molecule SMILES: CCC1NC(C)C1=NO
Rotational constants A, B, C (GHz): 2.54092, 1.08498, 0.84261
Dipole moment mu (Debye): 0.9868
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1444.469
Zero-point vibrational energy (Hartree): 0.180873
Internal energy at 0 K (Hartree): -420.350898
Internal energy at 298.15 K (Hartree): -420.34075
Enthalpy at 298.15 K (Hartree): -420.339806
Free energy at 298.15 K (Hartree): -420.386172
Heat capacity at 298.15 K (cal/mol K): 37.165
Atomization energy at 0 K (kcal/mol): -1904.294659701
Atomization energy at 298.15 K (kcal/mol): -1916.5900710471
Atomization enthalpy at 298.15 K (kcal/mol): -1928.444971075
Atomization free energy at 298.15 K (kcal/mol): -1763.18733838